element(s): ['Si'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.868'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 15:39:16 -135.690853 40.782766 BFGS: 1 15:39:16 -134.051099 38.493249 BFGS: 2 15:39:16 -132.430070 36.347817 BFGS: 3 15:39:16 -130.820533 34.340992 BFGS: 4 15:39:16 -129.192928 32.478342 BFGS: 5 15:39:16 -127.614043 30.720176 BFGS: 6 15:39:16 -126.051623 29.074382 BFGS: 7 15:39:16 -124.506910 27.533266 BFGS: 8 15:39:16 -122.981150 26.089593 BFGS: 9 15:39:16 -121.475454 24.736626 BFGS: 10 15:39:16 -119.943290 26.884508 BFGS: 11 15:39:16 -118.482974 22.297582 BFGS: 12 15:39:16 -117.045719 21.179198 BFGS: 13 15:39:16 -115.614687 20.135977 BFGS: 14 15:39:16 -114.224844 19.148588 BFGS: 15 15:39:16 -112.858718 18.220225 BFGS: 16 15:39:16 -111.516611 17.346816 BFGS: 17 15:39:16 -110.198797 16.524566 BFGS: 18 15:39:16 -108.889329 15.756352 BFGS: 19 15:39:16 -107.621073 15.025779 BFGS: 20 15:39:16 -106.377038 14.336644 BFGS: 21 15:39:16 -105.157048 13.686174 BFGS: 22 15:39:16 -103.944482 13.566018 BFGS: 23 15:39:16 -102.773108 12.950283 BFGS: 24 15:39:16 -101.625187 12.368282 BFGS: 25 15:39:16 -100.500339 11.817832 BFGS: 26 15:39:16 -99.398314 11.296874 BFGS: 27 15:39:16 -98.318755 10.803517 BFGS: 28 15:39:16 -97.237115 10.344607 BFGS: 29 15:39:16 -96.202586 9.900826 BFGS: 30 15:39:16 -95.189253 9.479767 BFGS: 31 15:39:16 -94.196682 9.080026 BFGS: 32 15:39:16 -93.224469 8.700288 BFGS: 33 15:39:16 -92.272186 8.339335 BFGS: 34 15:39:16 -91.335248 7.997414 BFGS: 35 15:39:16 -90.421662 7.670648 BFGS: 36 15:39:16 -89.526655 7.359507 BFGS: 37 15:39:16 -88.649801 7.063072 BFGS: 38 15:39:16 -87.790576 6.780508 BFGS: 39 15:39:16 -86.948626 6.511005 BFGS: 40 15:39:16 -86.123526 6.253821 BFGS: 41 15:39:16 -85.314828 6.008271 BFGS: 42 15:39:16 -84.489413 5.783772 BFGS: 43 15:39:16 -83.713746 5.559123 BFGS: 44 15:39:16 -82.953147 5.344314 BFGS: 45 15:39:16 -82.207184 5.138826 BFGS: 46 15:39:16 -81.475588 4.942143 BFGS: 47 15:39:16 -80.757797 4.480226 BFGS: 48 15:39:16 -80.053700 4.506718 BFGS: 49 15:39:16 -79.362692 4.251186 BFGS: 50 15:39:16 -78.684563 3.970250 BFGS: 51 15:39:17 -78.018924 3.814294 BFGS: 52 15:39:17 -77.360038 3.781144 BFGS: 53 15:39:17 -76.718584 3.522863 BFGS: 54 15:39:17 -76.088683 3.497785 BFGS: 55 15:39:17 -75.469940 3.253122 BFGS: 56 15:39:17 -74.862131 3.126297 BFGS: 57 15:39:17 -74.264937 3.004500 BFGS: 58 15:39:17 -73.678040 2.887499 BFGS: 59 15:39:17 -73.101227 2.775064 BFGS: 60 15:39:17 -72.534223 2.666985 BFGS: 61 15:39:17 -71.976736 2.563072 BFGS: 62 15:39:17 -71.428564 2.463127 BFGS: 63 15:39:17 -70.889443 2.366977 BFGS: 64 15:39:17 -70.342790 2.448517 BFGS: 65 15:39:17 -69.821568 2.189461 BFGS: 66 15:39:17 -69.308852 2.103565 BFGS: 67 15:39:17 -68.804272 2.020849 BFGS: 68 15:39:17 -68.307673 2.037828 BFGS: 69 15:39:17 -67.818787 2.023979 BFGS: 70 15:39:17 -67.337387 1.790439 BFGS: 71 15:39:17 -66.863437 1.874650 BFGS: 72 15:39:17 -66.396626 1.742607 BFGS: 73 15:39:17 -65.936831 1.735622 BFGS: 74 15:39:17 -65.483907 1.520214 BFGS: 75 15:39:17 -65.037642 1.458562 BFGS: 76 15:39:17 -64.597913 1.399081 BFGS: 77 15:39:17 -64.164559 1.341684 BFGS: 78 15:39:17 -63.737418 1.286293 BFGS: 79 15:39:17 -63.316322 1.317366 BFGS: 80 15:39:17 -62.901173 1.062106 BFGS: 81 15:39:17 -62.483633 1.015325 BFGS: 82 15:39:17 -62.080278 0.968318 BFGS: 83 15:39:17 -61.682464 0.922954 BFGS: 84 15:39:17 -61.290067 0.879169 BFGS: 85 15:39:17 -60.902957 0.836908 BFGS: 86 15:39:17 -60.521019 0.796112 BFGS: 87 15:39:17 -60.144166 0.756721 BFGS: 88 15:39:17 -59.772290 0.718683 BFGS: 89 15:39:17 -59.405261 0.681952 BFGS: 90 15:39:17 -59.042975 0.646481 BFGS: 91 15:39:17 -58.685366 0.612216 BFGS: 92 15:39:17 -58.332398 0.658489 BFGS: 93 15:39:17 -57.983707 0.547150 BFGS: 94 15:39:17 -57.639491 0.516262 BFGS: 95 15:39:17 -57.299558 0.486418 BFGS: 96 15:39:17 -56.963828 0.457582 BFGS: 97 15:39:17 -56.632226 0.429714 BFGS: 98 15:39:17 -56.304643 0.402786 BFGS: 99 15:39:17 -55.981033 0.376759 BFGS: 100 15:39:17 -55.661307 0.351603 BFGS: 101 15:39:17 -55.345374 0.327290 BFGS: 102 15:39:17 -55.033184 0.303787 BFGS: 103 15:39:17 -54.724661 0.281067 BFGS: 104 15:39:17 -54.419735 0.259102 BFGS: 105 15:39:17 -54.118339 0.237867 BFGS: 106 15:39:17 -53.804324 0.220312 BFGS: 107 15:39:17 -53.510246 0.200392 BFGS: 108 15:39:18 -53.219496 0.181129 BFGS: 109 15:39:18 -52.932011 0.162500 BFGS: 110 15:39:18 -52.647735 0.144485 BFGS: 111 15:39:18 -52.366609 0.127064 BFGS: 112 15:39:18 -52.088581 0.110214 BFGS: 113 15:39:18 -51.813596 0.093919 BFGS: 114 15:39:18 -51.541603 0.078159 BFGS: 115 15:39:18 -51.272568 0.032037 BFGS: 116 15:39:18 -51.350493 0.020471 BFGS: 117 15:39:18 -51.320084 0.018810 BFGS: 118 15:39:18 -51.053418 0.043585 BFGS: 119 15:39:18 -51.239387 0.033801 BFGS: 120 15:39:18 -51.508057 0.076240 BFGS: 121 15:39:18 -51.321604 0.029421 BFGS: 122 15:39:18 -51.373387 0.021725 BFGS: 123 15:39:18 -51.351378 0.027827 BFGS: 124 15:39:18 -51.363729 0.027164 BFGS: 125 15:39:18 -51.633764 0.083460 BFGS: 126 15:39:18 -51.429756 0.071782 BFGS: 127 15:39:18 -51.161930 0.037896 BFGS: 128 15:39:18 -51.254145 0.033016 BFGS: 129 15:39:18 -51.522978 0.077094 BFGS: 130 15:39:18 -51.334449 0.028733 BFGS: 131 15:39:18 -51.385500 0.025995 BFGS: 132 15:39:18 -51.655773 0.084731 BFGS: 133 15:39:18 -51.448674 0.072857 BFGS: 134 15:39:18 -51.180645 0.036908 BFGS: 135 15:39:18 -51.270451 0.032149 BFGS: 136 15:39:18 -51.539466 0.078036 BFGS: 137 15:39:18 -51.348645 0.027974 BFGS: 138 15:39:18 -51.398853 0.050396 BFGS: 139 15:39:18 -51.366552 0.027012 BFGS: 140 15:39:18 -51.377820 0.026407 BFGS: 141 15:39:18 -51.648014 0.084282 BFGS: 142 15:39:18 -51.442000 0.072478 BFGS: 143 15:39:18 -51.174045 0.037257 BFGS: 144 15:39:18 -51.264700 0.032455 BFGS: 145 15:39:18 -51.533653 0.077703 BFGS: 146 15:39:18 -51.343638 0.028241 BFGS: 147 15:39:18 -51.394148 0.025529 BFGS: 148 15:39:18 -51.664516 0.085238 BFGS: 149 15:39:18 -51.456192 0.073284 BFGS: 150 15:39:18 -51.188079 0.036516 BFGS: 151 15:39:18 -51.276931 0.031805 BFGS: 152 15:39:18 -51.546010 0.078412 BFGS: 153 15:39:18 -51.354280 0.027671 BFGS: 154 15:39:18 -51.404147 0.050692 BFGS: 155 15:39:18 -51.371875 0.026726 BFGS: 156 15:39:18 -51.383014 0.026128 BFGS: 157 15:39:18 -51.653262 0.084586 BFGS: 158 15:39:18 -51.446514 0.072734 BFGS: 159 15:39:18 -51.178509 0.037021 BFGS: 160 15:39:18 -51.268590 0.032248 BFGS: 161 15:39:18 -51.537585 0.077928 BFGS: 162 15:39:18 -51.347024 0.028060 BFGS: 163 15:39:18 -51.397331 0.025358 BFGS: 164 15:39:19 -51.667734 0.085424 BFGS: 165 15:39:19 -51.458959 0.073441 BFGS: 166 15:39:19 -51.190815 0.036371 BFGS: 167 15:39:19 -51.279314 0.031678 BFGS: 168 15:39:19 -51.548419 0.078550 BFGS: 169 15:39:19 -51.356353 0.027560 BFGS: 170 15:39:19 -51.406094 0.050800 BFGS: 171 15:39:19 -51.373834 0.026621 BFGS: 172 15:39:19 -51.384925 0.026026 BFGS: 173 15:39:19 -51.655192 0.084698 BFGS: 174 15:39:19 -51.448174 0.072829 BFGS: 175 15:39:19 -51.180151 0.036934 BFGS: 176 15:39:19 -51.270014 0.043241 BFGS: 177 15:39:19 -51.221510 0.034747 BFGS: 178 15:39:19 -51.243115 0.033603 BFGS: 179 15:39:19 -51.511825 0.076456 BFGS: 180 15:39:19 -51.324848 0.029247 BFGS: 181 15:39:19 -51.376451 0.021893 BFGS: 182 15:39:19 -51.354345 0.027668 BFGS: 183 15:39:19 -51.366677 0.027005 BFGS: 184 15:39:19 -51.636745 0.083632 BFGS: 185 15:39:19 -51.432318 0.071927 BFGS: 186 15:39:19 -51.164466 0.037762 BFGS: 187 15:39:19 -51.256353 0.032898 BFGS: 188 15:39:19 -51.525212 0.077221 BFGS: 189 15:39:19 -51.336372 0.028630 BFGS: 190 15:39:19 -51.387312 0.049750 BFGS: 191 15:39:19 -51.354968 0.027634 BFGS: 192 15:39:19 -51.366510 0.027014 BFGS: 193 15:39:19 -51.636576 0.083622 BFGS: 194 15:39:19 -51.432172 0.071919 BFGS: 195 15:39:19 -51.164322 0.037770 BFGS: 196 15:39:19 -51.256228 0.032905 BFGS: 197 15:39:19 -51.525085 0.077214 BFGS: 198 15:39:19 -51.336263 0.028636 BFGS: 199 15:39:19 -51.387209 0.025903 BFGS: 200 15:39:19 -51.657499 0.084831 BFGS: 201 15:39:19 -51.450159 0.072941 BFGS: 202 15:39:19 -51.182113 0.036831 BFGS: 203 15:39:19 -51.271725 0.043335 BFGS: 204 15:39:19 -51.223246 0.034655 BFGS: 205 15:39:19 -51.244781 0.033514 BFGS: 206 15:39:19 -51.513509 0.076552 BFGS: 207 15:39:19 -51.326298 0.029169 BFGS: 208 15:39:19 -51.377812 0.026407 BFGS: 209 15:39:19 -51.648006 0.084281 BFGS: 210 15:39:19 -51.441993 0.072477 BFGS: 211 15:39:19 -51.174038 0.037257 BFGS: 212 15:39:19 -51.264694 0.032455 BFGS: 213 15:39:19 -51.533647 0.077703 BFGS: 214 15:39:19 -51.343633 0.028242 BFGS: 215 15:39:19 -51.394144 0.025530 BFGS: 216 15:39:19 -51.664511 0.085237 BFGS: 217 15:39:19 -51.456188 0.073283 BFGS: 218 15:39:19 -51.188075 0.036516 BFGS: 219 15:39:19 -51.276927 0.031805 BFGS: 220 15:39:19 -51.546007 0.078412 BFGS: 221 15:39:19 -51.354277 0.027672 BFGS: 222 15:39:19 -51.404145 0.024990 BFGS: 223 15:39:20 -51.674625 0.085823 BFGS: 224 15:39:20 -51.464880 0.073778 BFGS: 225 15:39:20 -51.196675 0.012115 BFGS: 226 15:39:20 -51.144313 0.038823 BFGS: 227 15:39:20 -51.184197 0.038520 BFGS: 228 15:39:20 -51.164334 0.037769 BFGS: 229 15:39:20 -51.174172 0.037250 BFGS: 230 15:39:20 -51.442128 0.072485 BFGS: 231 15:39:20 -51.264814 0.015803 BFGS: 232 15:39:20 -51.215594 0.035061 BFGS: 233 15:39:20 -51.249509 0.033262 BFGS: 234 15:39:20 -51.518291 0.076826 BFGS: 235 15:39:20 -51.330414 0.028949 BFGS: 236 15:39:20 -51.381695 0.026199 BFGS: 237 15:39:20 -51.651930 0.084508 BFGS: 238 15:39:20 -51.445368 0.072669 BFGS: 239 15:39:20 -51.177376 0.037081 BFGS: 240 15:39:20 -51.267602 0.032300 BFGS: 241 15:39:20 -51.536588 0.077871 BFGS: 242 15:39:20 -51.346165 0.028106 BFGS: 243 15:39:20 -51.396523 0.025401 BFGS: 244 15:39:20 -51.666918 0.085377 BFGS: 245 15:39:20 -51.458257 0.073401 BFGS: 246 15:39:20 -51.190121 0.036408 BFGS: 247 15:39:20 -51.278709 0.031710 BFGS: 248 15:39:20 -51.547808 0.078515 BFGS: 249 15:39:20 -51.355834 0.020763 BFGS: 250 15:39:20 -51.287162 0.031259 BFGS: 251 15:39:20 -51.328396 0.029057 BFGS: 252 15:39:20 -51.598044 0.081401 BFGS: 253 15:39:20 -51.399047 0.025265 BFGS: 254 15:39:20 -51.446027 0.072707 BFGS: 255 15:39:20 -51.411156 0.051083 BFGS: 256 15:39:20 -51.328946 0.029027 BFGS: 257 15:39:20 -51.358711 0.020921 BFGS: 258 15:39:20 -51.346237 0.028102 BFGS: 259 15:39:20 -51.353385 0.027720 BFGS: 260 15:39:20 -51.623303 0.082856 BFGS: 261 15:39:20 -51.420762 0.071271 BFGS: 262 15:39:20 -51.153031 0.038364 BFGS: 263 15:39:20 -51.246393 0.033428 BFGS: 264 15:39:20 -51.515139 0.076646 BFGS: 265 15:39:20 -51.327701 0.029094 BFGS: 266 15:39:20 -51.379136 0.026336 BFGS: 267 15:39:20 -51.649345 0.084359 BFGS: 268 15:39:20 -51.443144 0.072543 BFGS: 269 15:39:20 -51.175178 0.010956 BFGS: 270 15:39:20 -51.127806 0.039691 BFGS: 271 15:39:20 -51.164923 0.037738 BFGS: 272 15:39:20 -51.432779 0.071954 BFGS: 273 15:39:20 -51.256751 0.032877 BFGS: 274 15:39:20 -51.311829 0.029943 BFGS: 275 15:39:20 -51.581293 0.080437 BFGS: 276 15:39:20 -51.384640 0.026041 BFGS: 277 15:39:20 -51.432580 0.071942 BFGS: 278 15:39:20 -51.397373 0.025355 BFGS: 279 15:39:20 -51.406544 0.024861 BFGS: 280 15:39:20 -51.677052 0.085963 BFGS: 281 15:39:20 -51.466964 0.073897 BFGS: 282 15:39:21 -51.198737 0.035953 BFGS: 283 15:39:21 -51.286209 0.031310 BFGS: 284 15:39:21 -51.555392 0.078951 BFGS: 285 15:39:21 -51.362352 0.027238 BFGS: 286 15:39:21 -51.411725 0.024582 BFGS: 287 15:39:21 -51.682291 0.086266 BFGS: 288 15:39:21 -51.471463 0.074153 BFGS: 289 15:39:21 -51.203191 0.035718 BFGS: 290 15:39:21 -51.290086 0.031103 BFGS: 291 15:39:21 -51.559313 0.079175 BFGS: 292 15:39:21 -51.365724 0.027056 BFGS: 293 15:39:21 -51.414876 0.070938 BFGS: 294 15:39:21 -51.379290 0.026328 BFGS: 295 15:39:21 -51.388924 0.025811 BFGS: 296 15:39:21 -51.659232 0.084932 BFGS: 297 15:39:21 -51.451649 0.073026 BFGS: 298 15:39:21 -51.183587 0.036753 BFGS: 299 15:39:21 -51.273016 0.032013 BFGS: 300 15:39:21 -51.542056 0.078185 BFGS: 301 15:39:21 -51.350883 0.020492 BFGS: 302 15:39:21 -51.283320 0.031464 BFGS: 303 15:39:21 -51.324206 0.029281 BFGS: 304 15:39:21 -51.593807 0.081157 BFGS: 305 15:39:21 -51.395412 0.022933 BFGS: 306 15:39:21 -51.317691 0.029630 BFGS: 307 15:39:21 -51.361464 0.048311 BFGS: 308 15:39:21 -51.334327 0.019589 BFGS: 309 15:39:21 -51.315830 0.029730 BFGS: 310 15:39:21 -51.326973 0.029133 BFGS: 311 15:39:21 -51.596605 0.081318 BFGS: 312 15:39:21 -51.397810 0.025332 BFGS: 313 15:39:21 -51.444873 0.072641 BFGS: 314 15:39:21 -51.409972 0.024676 BFGS: 315 15:39:21 -51.418810 0.071161 BFGS: 316 15:39:21 -51.412237 0.070789 BFGS: 317 15:39:21 -51.144602 0.038808 BFGS: 318 15:39:21 -51.239049 0.033819 BFGS: 319 15:39:21 -51.507714 0.076221 BFGS: 320 15:39:21 -51.321309 0.029436 BFGS: 321 15:39:21 -51.373102 0.026660 BFGS: 322 15:39:21 -51.643243 0.084007 BFGS: 323 15:39:21 -51.437900 0.072245 BFGS: 324 15:39:21 -51.169992 0.010677 BFGS: 325 15:39:21 -51.123821 0.039900 BFGS: 326 15:39:21 -51.160235 0.037985 BFGS: 327 15:39:21 -51.428044 0.071684 BFGS: 328 15:39:21 -51.252669 0.033094 BFGS: 329 15:39:21 -51.307932 0.030151 BFGS: 330 15:39:21 -51.577356 0.080210 BFGS: 331 15:39:21 -51.381250 0.026223 BFGS: 332 15:39:21 -51.429413 0.071762 BFGS: 333 15:39:21 -51.394133 0.025530 BFGS: 334 15:39:21 -51.403386 0.025031 BFGS: 335 15:39:21 -51.673858 0.085778 BFGS: 336 15:39:21 -51.464222 0.073740 BFGS: 337 15:39:21 -51.196021 0.036097 BFGS: 338 15:39:21 -51.283846 0.031436 BFGS: 339 15:39:21 -51.553002 0.078813 BFGS: 340 15:39:21 -51.360295 0.027348 BFGS: 341 15:39:22 -51.409795 0.024686 BFGS: 342 15:39:22 -51.680340 0.086153 BFGS: 343 15:39:22 -51.469787 0.074058 BFGS: 344 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9807 15:42:01 -51.531928 0.077605 BFGS: 9808 15:42:01 -51.342153 0.028321 BFGS: 9809 15:42:01 -51.392752 0.050054 BFGS: 9810 15:42:01 -51.360424 0.027341 BFGS: 9811 15:42:01 -51.371838 0.026728 BFGS: 9812 15:42:01 -51.641964 0.083933 BFGS: 9813 15:42:01 -51.436802 0.072182 BFGS: 9814 15:42:01 -51.168906 0.010618 BFGS: 9815 15:42:01 -51.122986 0.008152 BFGS: 9816 15:42:01 -50.971786 0.047827 BFGS: 9817 15:42:01 -51.100910 0.041102 BFGS: 9818 15:42:01 -51.368090 0.021435 BFGS: 9819 15:42:01 -51.276191 0.016420 BFGS: 9820 15:42:02 -51.009991 0.045845 BFGS: 9821 15:42:02 -51.205711 0.035585 BFGS: 9822 15:42:02 -51.474010 0.074299 BFGS: 9823 15:42:02 -51.292285 0.017296 BFGS: 9824 15:42:02 -51.237403 0.014316 BFGS: 9825 15:42:02 -50.975430 0.047638 BFGS: 9826 15:42:02 -51.176616 0.037121 BFGS: 9827 15:42:02 -51.444600 0.072626 BFGS: 9828 15:42:02 -51.266940 0.032336 BFGS: 9829 15:42:02 -51.321541 0.029424 BFGS: 9830 15:42:02 -51.591112 0.081002 BFGS: 9831 15:42:02 -51.393086 0.025586 BFGS: 9832 15:42:02 -51.440466 0.072391 BFGS: 9833 15:42:02 -51.405452 0.024920 BFGS: 9834 15:42:02 -51.414405 0.070911 BFGS: 9835 15:42:02 -51.407782 0.024794 BFGS: 9836 15:42:02 -51.409501 0.024702 BFGS: 9837 15:42:02 -51.680042 0.086136 BFGS: 9838 15:42:02 -51.469532 0.074043 BFGS: 9839 15:42:02 -51.201281 0.012363 BFGS: 9840 15:42:02 -51.147851 0.038637 BFGS: 9841 15:42:02 -51.188314 0.036503 BFGS: 9842 15:42:02 -51.456430 0.073297 BFGS: 9843 15:42:02 -51.277135 0.031794 BFGS: 9844 15:42:02 -51.331241 0.028905 BFGS: 9845 15:42:02 -51.600921 0.081566 BFGS: 9846 15:42:02 -51.401520 0.025132 BFGS: 9847 15:42:02 -51.448333 0.072838 BFGS: 9848 15:42:02 -51.413511 0.070861 BFGS: 9849 15:42:02 -51.145861 0.038741 BFGS: 9850 15:42:02 -51.240147 0.033760 BFGS: 9851 15:42:02 -51.508824 0.076284 BFGS: 9852 15:42:02 -51.322265 0.029385 BFGS: 9853 15:42:02 -51.374004 0.026612 BFGS: 9854 15:42:02 -51.644155 0.084059 BFGS: 9855 15:42:02 -51.438684 0.072289 BFGS: 9856 15:42:02 -51.170767 0.010718 BFGS: 9857 15:42:02 -51.124416 0.039869 BFGS: 9858 15:42:02 -51.160937 0.037948 BFGS: 9859 15:42:02 -51.428753 0.071724 BFGS: 9860 15:42:02 -51.253280 0.033062 BFGS: 9861 15:42:02 -51.308515 0.030120 BFGS: 9862 15:42:02 -51.577945 0.080244 BFGS: 9863 15:42:02 -51.381757 0.026196 BFGS: 9864 15:42:02 -51.429886 0.071789 BFGS: 9865 15:42:02 -51.394626 0.022890 BFGS: 9866 15:42:02 -51.378119 0.026391 BFGS: 9867 15:42:02 -51.386956 0.025917 BFGS: 9868 15:42:02 -51.657244 0.084816 BFGS: 9869 15:42:02 -51.449939 0.072929 BFGS: 9870 15:42:02 -51.181896 0.036842 BFGS: 9871 15:42:02 -51.271542 0.032091 BFGS: 9872 15:42:02 -51.540567 0.078100 BFGS: 9873 15:42:02 -51.349600 0.020422 BFGS: 9874 15:42:02 -51.282323 0.031517 BFGS: 9875 15:42:02 -51.323119 0.029339 BFGS: 9876 15:42:02 -51.592707 0.081094 BFGS: 9877 15:42:02 -51.394459 0.025512 BFGS: 9878 15:42:02 -51.441746 0.072463 BFGS: 9879 15:42:03 -51.406765 0.024849 BFGS: 9880 15:42:03 -51.415684 0.070984 BFGS: 9881 15:42:03 -51.409080 0.024724 BFGS: 9882 15:42:03 -51.410797 0.023779 BFGS: 9883 15:42:03 -51.409951 0.024677 BFGS: 9884 15:42:03 -51.410378 0.024655 BFGS: 9885 15:42:03 -51.680929 0.086187 BFGS: 9886 15:42:03 -51.470293 0.074087 BFGS: 9887 15:42:03 -51.202035 0.012404 BFGS: 9888 15:42:03 -51.148431 0.038606 BFGS: 9889 15:42:03 -51.188985 0.036468 BFGS: 9890 15:42:03 -51.457108 0.073336 BFGS: 9891 15:42:03 -51.277720 0.031763 BFGS: 9892 15:42:03 -51.331797 0.028875 BFGS: 9893 15:42:03 -51.601483 0.081599 BFGS: 9894 15:42:03 -51.402011 0.023296 BFGS: 9895 15:42:03 -51.322744 0.029359 BFGS: 9896 15:42:03 -51.366905 0.026993 BFGS: 9897 15:42:03 -51.636976 0.083645 BFGS: 9898 15:42:03 -51.432515 0.071938 BFGS: 9899 15:42:03 -51.164662 0.037752 BFGS: 9900 15:42:03 -51.256524 0.032889 BFGS: 9901 15:42:03 -51.525385 0.077231 BFGS: 9902 15:42:03 -51.336521 0.028622 BFGS: 9903 15:42:03 -51.387452 0.025890 BFGS: 9904 15:42:03 -51.657745 0.084845 BFGS: 9905 15:42:03 -51.450370 0.072953 BFGS: 9906 15:42:03 -51.182322 0.036820 BFGS: 9907 15:42:03 -51.271913 0.032071 BFGS: 9908 15:42:03 -51.540943 0.078121 BFGS: 9909 15:42:03 -51.349917 0.027906 BFGS: 9910 15:42:03 -51.400048 0.025211 BFGS: 9911 15:42:03 -51.670482 0.085583 BFGS: 9912 15:42:03 -51.461322 0.073575 BFGS: 9913 15:42:03 -51.193152 0.036248 BFGS: 9914 15:42:03 -51.281348 0.031569 BFGS: 9915 15:42:03 -51.550476 0.078668 BFGS: 9916 15:42:03 -51.358129 0.020889 BFGS: 9917 15:42:03 -51.288941 0.031164 BFGS: 9918 15:42:03 -51.330335 0.028953 BFGS: 9919 15:42:03 -51.600005 0.081514 BFGS: 9920 15:42:03 -51.400732 0.025174 BFGS: 9921 15:42:03 -51.447598 0.072796 BFGS: 9922 15:42:03 -51.412756 0.070818 BFGS: 9923 15:42:03 -51.145115 0.038781 BFGS: 9924 15:42:03 -51.239496 0.033795 BFGS: 9925 15:42:03 -51.508167 0.076247 BFGS: 9926 15:42:03 -51.321699 0.029415 BFGS: 9927 15:42:03 -51.373470 0.026641 BFGS: 9928 15:42:03 -51.643615 0.084028 BFGS: 9929 15:42:03 -51.438220 0.072263 BFGS: 9930 15:42:03 -51.170307 0.037455 BFGS: 9931 15:42:03 -51.261442 0.032628 BFGS: 9932 15:42:03 -51.530358 0.077515 BFGS: 9933 15:42:03 -51.340802 0.028393 BFGS: 9934 15:42:03 -51.391481 0.025673 BFGS: 9935 15:42:03 -51.661818 0.085081 BFGS: 9936 15:42:03 -51.453873 0.073152 BFGS: 9937 15:42:03 -51.185786 0.036637 BFGS: 9938 15:42:04 -51.274932 0.031911 BFGS: 9939 15:42:04 -51.543992 0.078296 BFGS: 9940 15:42:04 -51.352543 0.027765 BFGS: 9941 15:42:04 -51.402523 0.023324 BFGS: 9942 15:42:04 -51.379687 0.026307 BFGS: 9943 15:42:04 -51.391795 0.022734 BFGS: 9944 15:42:04 -51.386187 0.022426 BFGS: 9945 15:42:04 -51.118807 0.040163 BFGS: 9946 15:42:04 -51.290043 0.031105 BFGS: 9947 15:42:04 -51.559270 0.079173 BFGS: 9948 15:42:04 -51.365687 0.027058 BFGS: 9949 15:42:04 -51.414841 0.070936 BFGS: 9950 15:42:04 -51.379254 0.026330 BFGS: 9951 15:42:04 -51.388897 0.022575 BFGS: 9952 15:42:04 -51.384442 0.026052 BFGS: 9953 15:42:04 -51.386825 0.025924 BFGS: 9954 15:42:04 -51.657111 0.084809 BFGS: 9955 15:42:04 -51.449825 0.072922 BFGS: 9956 15:42:04 -51.181783 0.036848 BFGS: 9957 15:42:04 -51.271443 0.032096 BFGS: 9958 15:42:04 -51.540468 0.078094 BFGS: 9959 15:42:04 -51.349515 0.020417 BFGS: 9960 15:42:04 -51.282256 0.031521 BFGS: 9961 15:42:04 -51.323047 0.029343 BFGS: 9962 15:42:04 -51.592634 0.081090 BFGS: 9963 15:42:04 -51.394395 0.025516 BFGS: 9964 15:42:04 -51.441687 0.072460 BFGS: 9965 15:42:04 -51.406704 0.024852 BFGS: 9966 15:42:04 -51.415625 0.070981 BFGS: 9967 15:42:04 -51.409020 0.024728 BFGS: 9968 15:42:04 -51.410730 0.024636 BFGS: 9969 15:42:04 -51.681285 0.086208 BFGS: 9970 15:42:04 -51.470599 0.074104 BFGS: 9971 15:42:04 -51.202335 0.035764 BFGS: 9972 15:42:04 -51.289341 0.031143 BFGS: 9973 15:42:04 -51.558560 0.079132 BFGS: 9974 15:42:04 -51.365076 0.027091 BFGS: 9975 15:42:04 -51.414268 0.070904 BFGS: 9976 15:42:04 -51.378678 0.022015 BFGS: 9977 15:42:04 -51.362650 0.027222 BFGS: 9978 15:42:04 -51.371505 0.026746 BFGS: 9979 15:42:04 -51.641628 0.083914 BFGS: 9980 15:42:04 -51.436512 0.072166 BFGS: 9981 15:42:04 -51.168606 0.037664 BFGS: 9982 15:42:04 -50.903567 0.003495 BFGS: 9983 15:42:04 -50.925969 0.050194 BFGS: 9984 15:42:04 -50.950067 0.048951 BFGS: 9985 15:42:04 -51.215607 0.035060 BFGS: 9986 15:42:04 -51.484018 0.074869 BFGS: 9987 15:42:04 -51.300900 0.030526 BFGS: 9988 15:42:04 -51.353804 0.027697 BFGS: 9989 15:42:04 -51.623727 0.082881 BFGS: 9990 15:42:04 -51.421127 0.071292 BFGS: 9991 15:42:04 -51.153392 0.009785 BFGS: 9992 15:42:04 -51.111063 0.040569 BFGS: 9993 15:42:04 -51.145161 0.038778 BFGS: 9994 15:42:04 -51.412803 0.070821 BFGS: 9995 15:42:04 -51.239536 0.033793 BFGS: 9996 15:42:04 -51.295374 0.030821 BFGS: 9997 15:42:05 -51.564661 0.079482 BFGS: 9998 15:42:05 -51.370332 0.021558 BFGS: 9999 15:42:05 -51.298388 0.017629 BFGS: 10000 15:42:05 -51.031956 0.044703 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.00051526971306828 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.87427425e-31 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[9.471937390757097, -1.6745678216033947e-30, -1.482893968258592e-30], [-4.584121133146376e-31, 9.471937390757217, -2.194930445482135e-17], [3.24833528177263e-30, -2.194930445482617e-17, 9.471937390757095]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 5.15269713e-04 5.15269713e-04 5.15269713e-04 -2.38480871e-20 1.34166122e-37 -1.96793293e-51] energy per atom = -12.75798902734672 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0